============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 9 rings ring int. center anis. iso. TYR 25 0.840 -6.554 -7.248 -5.832 -99.200 -91.000 HIS 33 0.900 -22.051 0.299 -23.133 -99.200 -91.000 TRP 38 1.040 -28.484 -6.883 -13.443 -99.200 -91.000 TRP6 38 1.020 -28.044 -6.929 -11.142 -99.200 -91.000 TRP 54 1.040 -22.923 8.797 -12.131 -99.200 -91.000 TRP6 54 1.020 -22.984 9.904 -10.062 -99.200 -91.000 PHE 74 1.000 -24.601 -9.715 -6.711 -99.200 -91.000 TYR 102 0.840 -17.255 9.480 -6.141 -99.200 -91.000 PHE 107 1.000 -7.652 7.361 -12.360 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3h1eA1 MET 1 HA 0.06 -0.03 0.20 -0.75 4.52 4.00 3h1eA1 MET 1 HB2 0.06 -0.01 0.08 -0.04 2.15 2.24 3h1eA1 MET 1 HB3 0.11 -0.08 0.18 -0.04 2.03 2.19 3h1eA1 MET 1 HG2 0.30 0.02 -0.03 -0.04 2.63 2.89 3h1eA1 MET 1 HG3 0.25 -0.02 -0.15 -0.04 2.56 2.59 3h1eA1 MET 1 HE3 0.10 0.02 -0.09 -0.04 2.10 2.09 3h1eA1 LYS 2 H 0.03 0.18 0.17 -0.55 8.42 8.24 3h1eA1 LYS 2 HA 0.03 0.24 0.70 -0.75 4.32 4.54 3h1eA1 LYS 2 HB2 0.01 -0.02 0.16 -0.04 1.87 1.98 3h1eA1 LYS 2 HB3 -0.00 -0.00 -0.04 -0.04 1.79 1.70 3h1eA1 LYS 2 HG2 0.01 -0.03 -0.06 -0.04 1.46 1.33 3h1eA1 LYS 2 HG3 0.02 0.04 -0.12 -0.04 1.46 1.36 3h1eA1 LYS 2 HD2 0.01 0.24 -0.10 -0.04 1.69 1.80 3h1eA1 LYS 2 HD3 0.00 -0.09 -0.15 -0.04 1.68 1.41 3h1eA1 LYS 2 HE2 0.01 -0.05 -0.04 -0.04 2.99 2.86 3h1eA1 LYS 2 HE3 0.01 0.09 -0.02 -0.04 2.99 3.03 3h1eA1 LEU 3 H 0.00 0.71 0.43 -0.55 8.37 8.97 3h1eA1 LEU 3 HA -0.04 0.25 1.07 -0.75 4.35 4.88 3h1eA1 LEU 3 HB2 -0.03 -0.06 0.03 -0.04 1.64 1.54 3h1eA1 LEU 3 HB3 -0.08 -0.02 -0.07 -0.04 1.64 1.43 3h1eA1 LEU 3 HG 0.00 0.09 -0.19 -0.04 1.64 1.50 3h1eA1 LEU 3 HD13 -0.36 -0.01 -0.16 -0.04 0.93 0.37 3h1eA1 LEU 3 HD23 -0.09 0.00 -0.39 -0.04 0.89 0.38 3h1eA1 LEU 4 H -0.06 0.70 0.37 -0.55 8.37 8.84 3h1eA1 LEU 4 HA -0.04 0.23 1.03 -0.75 4.35 4.82 3h1eA1 LEU 4 HB2 -0.07 0.02 -0.04 -0.04 1.64 1.51 3h1eA1 LEU 4 HB3 -0.08 0.03 0.17 -0.04 1.64 1.71 3h1eA1 LEU 4 HG -0.05 -0.07 -0.38 -0.04 1.64 1.10 3h1eA1 LEU 4 HD13 -0.04 0.02 -0.27 -0.04 0.93 0.60 3h1eA1 LEU 4 HD23 -0.09 -0.01 -0.10 -0.04 0.89 0.65 3h1eA1 VAL 5 H -0.03 0.94 0.37 -0.55 8.24 8.97 3h1eA1 VAL 5 HA -0.03 0.28 1.01 -0.75 4.13 4.63 3h1eA1 VAL 5 HB -0.02 -0.00 0.10 -0.04 2.12 2.15 3h1eA1 VAL 5 HG13 -0.01 -0.03 -0.17 -0.04 0.97 0.71 3h1eA1 VAL 5 HG23 -0.04 0.00 -0.21 -0.04 0.95 0.67 3h1eA1 VAL 6 H -0.02 0.77 0.43 -0.55 8.24 8.87 3h1eA1 VAL 6 HA -0.02 0.28 1.13 -0.75 4.13 4.77 3h1eA1 VAL 6 HB -0.00 -0.09 0.07 -0.04 2.12 2.06 3h1eA1 VAL 6 HG13 0.01 -0.04 -0.39 -0.04 0.97 0.51 3h1eA1 VAL 6 HG23 -0.02 0.06 -0.29 -0.04 0.95 0.66 3h1eA1 ASP 7 H -0.03 0.62 0.21 -0.55 8.40 8.66 3h1eA1 ASP 7 HA 0.02 -0.07 0.54 -0.75 4.63 4.37 3h1eA1 ASP 7 HB2 0.01 0.21 -0.36 -0.04 2.71 2.53 3h1eA1 ASP 7 HB3 0.00 0.03 -0.06 -0.04 2.70 2.62 3h1eA1 ASP 8 H 0.02 0.12 0.20 -0.55 8.40 8.19 3h1eA1 ASP 8 HA -0.09 0.22 0.67 -0.75 4.63 4.67 3h1eA1 ASP 8 HB2 0.06 -0.04 0.22 -0.04 2.71 2.91 3h1eA1 ASP 8 HB3 0.10 0.11 0.25 -0.04 2.70 3.11 3h1eA1 SER 9 H -0.00 0.03 -0.30 -0.55 8.46 7.64 3h1eA1 SER 9 HA -0.00 0.17 0.90 -0.75 4.49 4.80 3h1eA1 SER 9 HB2 -0.01 0.10 0.08 -0.04 3.95 4.08 3h1eA1 SER 9 HB3 -0.00 0.02 0.14 -0.04 3.93 4.04 3h1eA1 SER 10 H -0.01 0.24 0.20 -0.55 8.46 8.34 3h1eA1 SER 10 HA -0.01 0.16 0.31 -0.75 4.49 4.19 3h1eA1 SER 10 HB2 -0.01 0.06 0.05 -0.04 3.95 4.02 3h1eA1 SER 10 HB3 -0.01 0.08 0.13 -0.04 3.93 4.09 3h1eA1 THR 11 H -0.00 0.08 -0.05 -0.55 8.28 7.76 3h1eA1 THR 11 HA 0.01 0.17 0.59 -0.75 4.39 4.40 3h1eA1 THR 11 HB -0.00 -0.02 0.03 -0.04 4.32 4.28 3h1eA1 THR 11 HG23 0.01 0.02 -0.02 -0.04 1.22 1.18 3h1eA1 MET 12 H 0.00 0.04 -0.33 -0.55 8.47 7.64 3h1eA1 MET 12 HA 0.05 0.09 0.51 -0.75 4.52 4.41 3h1eA1 MET 12 HB2 0.00 -0.06 0.06 -0.04 2.15 2.11 3h1eA1 MET 12 HB3 0.01 0.14 0.05 -0.04 2.03 2.19 3h1eA1 MET 12 HG2 0.03 -0.03 -0.04 -0.04 2.63 2.56 3h1eA1 MET 12 HG3 0.07 0.07 -0.21 -0.04 2.56 2.45 3h1eA1 MET 12 HE3 -0.20 -0.01 -0.03 -0.04 2.10 1.81 3h1eA1 ARG 13 H 0.01 0.42 -0.16 -0.55 8.46 8.18 3h1eA1 ARG 13 HA 0.01 0.06 0.38 -0.75 4.34 4.04 3h1eA1 ARG 13 HB2 -0.01 0.08 0.09 -0.04 1.90 2.03 3h1eA1 ARG 13 HB3 -0.01 0.02 -0.05 -0.04 1.80 1.72 3h1eA1 ARG 13 HG2 -0.01 -0.04 -0.08 -0.04 1.67 1.50 3h1eA1 ARG 13 HG3 -0.01 0.09 -0.01 -0.04 1.67 1.70 3h1eA1 ARG 13 HD2 -0.03 -0.04 -0.01 -0.04 3.22 3.10 3h1eA1 ARG 13 HD3 -0.04 0.23 0.04 -0.04 3.22 3.41 3h1eA1 ARG 14 H 0.01 0.33 -0.26 -0.55 8.46 7.98 3h1eA1 ARG 14 HA 0.01 0.07 0.41 -0.75 4.34 4.07 3h1eA1 ARG 14 HB2 0.01 0.05 0.15 -0.04 1.90 2.06 3h1eA1 ARG 14 HB3 0.02 0.13 0.17 -0.04 1.80 2.08 3h1eA1 ARG 14 HG2 0.02 -0.01 -0.25 -0.04 1.67 1.39 3h1eA1 ARG 14 HG3 0.01 0.01 -0.00 -0.04 1.67 1.64 3h1eA1 ARG 14 HD2 0.01 -0.03 0.02 -0.04 3.22 3.18 3h1eA1 ARG 14 HD3 0.01 0.01 -0.02 -0.04 3.22 3.17 3h1eA1 ILE 15 H 0.03 0.45 -0.19 -0.55 8.25 8.00 3h1eA1 ILE 15 HA 0.03 0.03 0.31 -0.75 4.18 3.80 3h1eA1 ILE 15 HB 0.06 0.01 0.10 -0.04 1.89 2.02 3h1eA1 ILE 15 HG12 0.10 0.03 -0.33 -0.04 1.49 1.26 3h1eA1 ILE 15 HG13 0.07 -0.03 0.00 -0.04 1.21 1.20 3h1eA1 ILE 15 HG23 0.12 0.01 0.12 -0.04 0.93 1.14 3h1eA1 ILE 15 HD13 0.20 -0.02 -0.12 -0.04 0.88 0.89 3h1eA1 ILE 16 H 0.05 0.55 -0.18 -0.55 8.25 8.12 3h1eA1 ILE 16 HA -0.01 0.02 0.34 -0.75 4.18 3.78 3h1eA1 ILE 16 HB 0.01 0.06 0.06 -0.04 1.89 1.99 3h1eA1 ILE 16 HG12 0.01 -0.02 -0.07 -0.04 1.49 1.37 3h1eA1 ILE 16 HG13 0.10 0.03 0.00 -0.04 1.21 1.30 3h1eA1 ILE 16 HG23 -0.03 0.00 -0.19 -0.04 0.93 0.67 3h1eA1 ILE 16 HD13 0.05 -0.02 -0.18 -0.04 0.88 0.69 3h1eA1 LYS 17 H 0.01 0.53 -0.30 -0.55 8.42 8.10 3h1eA1 LYS 17 HA 0.00 0.03 0.24 -0.75 4.32 3.83 3h1eA1 LYS 17 HB2 0.00 -0.02 0.06 -0.04 1.87 1.87 3h1eA1 LYS 17 HB3 0.01 0.08 0.17 -0.04 1.79 2.01 3h1eA1 LYS 17 HG2 0.01 -0.02 -0.16 -0.04 1.46 1.25 3h1eA1 LYS 17 HG3 0.01 0.01 0.00 -0.04 1.46 1.44 3h1eA1 LYS 17 HD2 -0.00 -0.03 -0.08 -0.04 1.69 1.54 3h1eA1 LYS 17 HD3 0.00 -0.05 -0.05 -0.04 1.68 1.54 3h1eA1 LYS 17 HE2 0.01 0.05 0.00 -0.04 2.99 3.01 3h1eA1 LYS 17 HE3 -0.00 0.02 -0.02 -0.04 2.99 2.95 3h1eA1 ASN 18 H 0.01 0.75 -0.02 -0.55 8.53 8.73 3h1eA1 ASN 18 HA 0.01 0.03 0.43 -0.75 4.76 4.48 3h1eA1 ASN 18 HB2 0.01 0.00 0.08 -0.04 2.88 2.93 3h1eA1 ASN 18 HB3 0.02 0.03 0.06 -0.04 2.79 2.86 3h1eA1 ASN 18 HD21 0.01 -0.02 -0.06 -0.04 7.03 6.92 3h1eA1 ASN 18 HD22 0.01 -0.02 -0.09 -0.04 7.74 7.61 3h1eA1 THR 19 H 0.01 0.46 -0.43 -0.55 8.28 7.77 3h1eA1 THR 19 HA 0.00 -0.01 0.42 -0.75 4.39 4.05 3h1eA1 THR 19 HB -0.03 0.10 0.12 -0.04 4.32 4.47 3h1eA1 THR 19 HG23 -0.04 -0.03 -0.25 -0.04 1.22 0.86 3h1eA1 LEU 20 H 0.00 0.64 -0.04 -0.55 8.37 8.42 3h1eA1 LEU 20 HA 0.07 0.04 0.49 -0.75 4.35 4.19 3h1eA1 LEU 20 HB2 0.03 0.10 0.12 -0.04 1.64 1.85 3h1eA1 LEU 20 HB3 0.09 0.03 0.01 -0.04 1.64 1.72 3h1eA1 LEU 20 HG -0.04 0.09 -0.02 -0.04 1.64 1.62 3h1eA1 LEU 20 HD13 -0.06 -0.03 -0.17 -0.04 0.93 0.63 3h1eA1 LEU 20 HD23 -0.19 -0.01 -0.09 -0.04 0.89 0.56 3h1eA1 SER 21 H 0.03 0.42 -0.34 -0.55 8.46 8.03 3h1eA1 SER 21 HA 0.04 0.06 0.19 -0.75 4.49 4.02 3h1eA1 SER 21 HB2 0.02 0.07 0.12 -0.04 3.95 4.12 3h1eA1 SER 21 HB3 0.02 0.15 0.14 -0.04 3.93 4.19 3h1eA1 ARG 22 H 0.03 0.39 -0.23 -0.55 8.46 8.09 3h1eA1 ARG 22 HA 0.01 0.01 0.36 -0.75 4.34 3.97 3h1eA1 ARG 22 HB2 0.01 0.15 0.10 -0.04 1.90 2.12 3h1eA1 ARG 22 HB3 0.01 -0.06 0.06 -0.04 1.80 1.77 3h1eA1 ARG 22 HG2 0.01 -0.05 0.03 -0.04 1.67 1.62 3h1eA1 ARG 22 HG3 0.01 0.18 0.08 -0.04 1.67 1.90 3h1eA1 ARG 22 HD2 0.01 -0.07 -0.04 -0.04 3.22 3.07 3h1eA1 ARG 22 HD3 0.01 0.01 -0.03 -0.04 3.22 3.17 3h1eA1 LEU 23 H 0.06 0.33 -0.68 -0.55 8.37 7.53 3h1eA1 LEU 23 HA 0.02 0.09 0.69 -0.75 4.35 4.41 3h1eA1 LEU 23 HB2 0.23 0.06 0.08 -0.04 1.64 1.97 3h1eA1 LEU 23 HB3 0.18 0.12 0.15 -0.04 1.64 2.05 3h1eA1 LEU 23 HG 0.04 0.03 -0.07 -0.04 1.64 1.60 3h1eA1 LEU 23 HD13 0.06 0.02 -0.13 -0.04 0.93 0.84 3h1eA1 LEU 23 HD23 0.03 0.01 -0.09 -0.04 0.89 0.81 3h1eA1 GLY 24 H 0.00 0.39 -0.36 -0.55 8.43 7.92 3h1eA1 GLY 24 HA2 -0.06 0.06 0.28 -0.51 4.01 3.78 3h1eA1 GLY 24 HA3 -0.15 -0.00 0.48 -0.51 4.01 3.83 3h1eA1 TYR 25 H 0.10 0.64 -0.05 -0.55 8.29 8.42 3h1eA1 TYR 25 HA -0.01 0.09 0.82 -0.75 4.56 4.72 3h1eA1 TYR 25 HB2 -0.01 0.02 0.06 -0.04 3.06 3.08 3h1eA1 TYR 25 HB3 -0.01 -0.04 -0.14 -0.04 2.98 2.74 3h1eA1 TYR 25 HD2 -0.01 -0.00 -0.12 -0.04 7.15 6.97 3h1eA1 TYR 25 HE2 -0.01 0.17 -0.19 -0.04 6.85 6.77 3h1eA1 GLU 26 H 0.06 0.15 0.11 -0.55 8.60 8.37 3h1eA1 GLU 26 HA 0.04 0.17 0.56 -0.75 4.29 4.31 3h1eA1 GLU 26 HB2 0.01 0.03 -0.03 -0.04 2.09 2.05 3h1eA1 GLU 26 HB3 0.01 -0.02 0.02 -0.04 1.99 1.96 3h1eA1 GLU 26 HG2 -0.01 0.08 -0.30 -0.04 2.34 2.07 3h1eA1 GLU 26 HG3 -0.01 0.01 -0.07 -0.04 2.34 2.22 3h1eA1 ASP 27 H 0.06 0.11 0.06 -0.55 8.40 8.08 3h1eA1 ASP 27 HA 0.02 0.12 0.72 -0.75 4.63 4.74 3h1eA1 ASP 27 HB2 0.02 -0.02 0.10 -0.04 2.71 2.77 3h1eA1 ASP 27 HB3 0.04 0.18 0.22 -0.04 2.70 3.10 3h1eA1 VAL 28 H 0.01 0.46 -0.03 -0.55 8.24 8.14 3h1eA1 VAL 28 HA -0.00 0.21 0.93 -0.75 4.13 4.51 3h1eA1 VAL 28 HB 0.01 0.02 0.00 -0.04 2.12 2.11 3h1eA1 VAL 28 HG13 -0.01 -0.04 -0.26 -0.04 0.97 0.62 3h1eA1 VAL 28 HG23 0.02 -0.02 -0.32 -0.04 0.95 0.58 3h1eA1 LEU 29 H -0.02 0.89 0.42 -0.55 8.37 9.11 3h1eA1 LEU 29 HA -0.02 0.09 0.92 -0.75 4.35 4.59 3h1eA1 LEU 29 HB2 -0.02 0.02 -0.00 -0.04 1.64 1.59 3h1eA1 LEU 29 HB3 -0.03 0.01 0.14 -0.04 1.64 1.72 3h1eA1 LEU 29 HG -0.03 0.08 -0.05 -0.04 1.64 1.60 3h1eA1 LEU 29 HD13 -0.02 -0.02 0.08 -0.04 0.93 0.93 3h1eA1 LEU 29 HD23 -0.04 -0.01 -0.06 -0.04 0.89 0.74 3h1eA1 GLU 30 H -0.02 0.15 0.18 -0.55 8.60 8.37 3h1eA1 GLU 30 HA -0.03 0.37 1.13 -0.75 4.29 5.00 3h1eA1 GLU 30 HB2 -0.02 -0.05 0.03 -0.04 2.09 2.01 3h1eA1 GLU 30 HB3 -0.03 -0.00 0.06 -0.04 1.99 1.98 3h1eA1 GLU 30 HG2 -0.02 0.06 -0.16 -0.04 2.34 2.18 3h1eA1 GLU 30 HG3 -0.01 0.02 -0.14 -0.04 2.34 2.17 3h1eA1 ALA 31 H -0.03 0.64 0.39 -0.55 8.40 8.85 3h1eA1 ALA 31 HA -0.04 0.07 0.44 -0.75 4.34 4.06 3h1eA1 ALA 31 HB3 -0.01 0.01 -0.12 -0.04 1.41 1.25 3h1eA1 GLU 32 H -0.11 0.11 0.13 -0.55 8.60 8.18 3h1eA1 GLU 32 HA -0.19 0.30 0.57 -0.75 4.29 4.22 3h1eA1 GLU 32 HB2 -0.31 -0.04 0.12 -0.04 2.09 1.83 3h1eA1 GLU 32 HB3 -1.18 -0.00 -0.11 -0.04 1.99 0.66 3h1eA1 GLU 32 HG2 -0.18 0.05 0.04 -0.04 2.34 2.20 3h1eA1 GLU 32 HG3 -0.13 0.01 -0.03 -0.04 2.34 2.15 3h1eA1 HIS 33 H -0.07 0.04 0.08 -0.55 8.41 7.91 3h1eA1 HIS 33 HA 0.03 0.24 0.71 -0.75 4.63 4.86 3h1eA1 HIS 33 HB2 0.03 -0.17 -0.00 -0.04 3.26 3.08 3h1eA1 HIS 33 HB3 0.03 0.44 0.12 -0.04 3.20 3.75 3h1eA1 HIS 33 HD2 0.02 -0.04 -0.05 -0.04 6.97 6.87 3h1eA1 HIS 33 HE1 0.02 0.03 -0.03 -0.04 7.75 7.71 3h1eA1 GLY 34 H 0.15 0.52 0.12 -0.55 8.43 8.68 3h1eA1 GLY 34 HA2 0.09 0.01 0.27 -0.51 4.01 3.87 3h1eA1 GLY 34 HA3 0.08 0.27 0.37 -0.51 4.01 4.21 3h1eA1 VAL 35 H 0.12 0.47 0.05 -0.55 8.24 8.33 3h1eA1 VAL 35 HA 0.15 0.10 0.37 -0.75 4.13 3.99 3h1eA1 VAL 35 HB 0.09 -0.06 0.09 -0.04 2.12 2.19 3h1eA1 VAL 35 HG13 0.09 0.01 -0.10 -0.04 0.97 0.94 3h1eA1 VAL 35 HG23 0.04 0.10 -0.05 -0.04 0.95 1.00 3h1eA1 GLU 36 H 0.13 0.09 -0.23 -0.55 8.60 8.04 3h1eA1 GLU 36 HA 0.06 0.11 0.38 -0.75 4.29 4.08 3h1eA1 GLU 36 HB2 0.09 -0.00 0.09 -0.04 2.09 2.23 3h1eA1 GLU 36 HB3 0.06 -0.07 0.13 -0.04 1.99 2.08 3h1eA1 GLU 36 HG2 0.01 0.11 -0.13 -0.04 2.34 2.29 3h1eA1 GLU 36 HG3 0.02 0.06 0.06 -0.04 2.34 2.44 3h1eA1 ALA 37 H 0.08 0.35 -0.22 -0.55 8.40 8.07 3h1eA1 ALA 37 HA -0.00 0.07 0.33 -0.75 4.34 3.98 3h1eA1 ALA 37 HB3 0.05 0.04 -0.03 -0.04 1.41 1.43 3h1eA1 TRP 38 H 0.24 0.63 -0.11 -0.55 7.97 8.18 3h1eA1 TRP 38 HA -0.05 0.06 0.32 -0.75 4.62 4.20 3h1eA1 TRP 38 HB2 -0.01 0.01 0.08 -0.04 3.23 3.26 3h1eA1 TRP 38 HB3 0.00 0.05 0.12 -0.04 3.23 3.36 3h1eA1 TRP 38 HD1 0.01 -0.02 -0.15 -0.04 7.22 7.02 3h1eA1 TRP 38 HE1 0.03 -0.00 -0.08 -0.04 10.20 10.11 3h1eA1 TRP 38 HE3 -0.05 -0.01 -0.04 -0.04 7.59 7.45 3h1eA1 TRP 38 HZ2 0.08 -0.00 -0.04 -0.04 7.44 7.44 3h1eA1 TRP 38 HZ3 0.01 0.05 -0.09 -0.04 7.13 7.05 3h1eA1 TRP 38 HH2 0.23 0.03 -0.05 -0.04 7.19 7.36 3h1eA1 GLU 39 H 0.09 0.53 -0.17 -0.55 8.60 8.50 3h1eA1 GLU 39 HA -0.19 0.01 0.39 -0.75 4.29 3.75 3h1eA1 GLU 39 HB2 0.05 0.08 0.13 -0.04 2.09 2.31 3h1eA1 GLU 39 HB3 -0.02 0.08 0.06 -0.04 1.99 2.07 3h1eA1 GLU 39 HG2 -0.00 -0.02 0.03 -0.04 2.34 2.31 3h1eA1 GLU 39 HG3 0.01 -0.05 -0.01 -0.04 2.34 2.25 3h1eA1 LYS 40 H -0.11 0.40 -0.38 -0.55 8.42 7.78 3h1eA1 LYS 40 HA -0.10 0.02 0.35 -0.75 4.32 3.84 3h1eA1 LYS 40 HB2 -0.08 0.09 0.15 -0.04 1.87 1.99 3h1eA1 LYS 40 HB3 -0.08 -0.02 -0.03 -0.04 1.79 1.62 3h1eA1 LYS 40 HG2 -0.05 -0.04 0.01 -0.04 1.46 1.34 3h1eA1 LYS 40 HG3 -0.04 -0.03 0.03 -0.04 1.46 1.37 3h1eA1 LYS 40 HD2 -0.02 -0.03 -0.09 -0.04 1.69 1.50 3h1eA1 LYS 40 HD3 -0.04 0.01 -0.06 -0.04 1.68 1.54 3h1eA1 LYS 40 HE2 -0.02 -0.02 0.03 -0.04 2.99 2.93 3h1eA1 LYS 40 HE3 -0.01 -0.08 0.02 -0.04 2.99 2.88 3h1eA1 LEU 41 H -0.27 0.59 -0.06 -0.55 8.37 8.08 3h1eA1 LEU 41 HA -0.27 0.11 0.38 -0.75 4.35 3.82 3h1eA1 LEU 41 HB2 -0.54 0.03 0.11 -0.04 1.64 1.20 3h1eA1 LEU 41 HB3 -0.82 -0.00 -0.16 -0.04 1.64 0.62 3h1eA1 LEU 41 HG -0.25 -0.04 -0.06 -0.04 1.64 1.25 3h1eA1 LEU 41 HD13 -0.31 -0.02 -0.11 -0.04 0.93 0.46 3h1eA1 LEU 41 HD23 -0.55 0.02 -0.08 -0.04 0.89 0.24 3h1eA1 ASP 42 H -0.72 0.59 -0.25 -0.55 8.40 7.47 3h1eA1 ASP 42 HA -0.32 0.01 0.25 -0.75 4.63 3.81 3h1eA1 ASP 42 HB2 -1.09 -0.02 0.06 -0.04 2.71 1.62 3h1eA1 ASP 42 HB3 -0.45 0.08 0.09 -0.04 2.70 2.38 3h1eA1 ALA 43 H -0.20 0.33 -0.50 -0.55 8.40 7.49 3h1eA1 ALA 43 HA -0.06 0.06 0.57 -0.75 4.34 4.15 3h1eA1 ALA 43 HB3 -0.07 -0.02 0.09 -0.04 1.41 1.37 3h1eA1 ASN 44 H -0.08 0.37 -0.55 -0.55 8.53 7.72 3h1eA1 ASN 44 HA -0.01 0.02 0.73 -0.75 4.76 4.75 3h1eA1 ASN 44 HB2 -0.05 0.08 0.14 -0.04 2.88 3.01 3h1eA1 ASN 44 HB3 -0.02 -0.10 0.07 -0.04 2.79 2.69 3h1eA1 ASN 44 HD21 -0.05 -0.09 -0.09 -0.04 7.03 6.77 3h1eA1 ASN 44 HD22 -0.07 0.17 -0.01 -0.04 7.74 7.79 3h1eA1 ALA 45 H 0.03 0.17 -0.00 -0.55 8.40 8.04 3h1eA1 ALA 45 HA 0.41 0.17 0.37 -0.75 4.34 4.54 3h1eA1 ALA 45 HB3 -0.04 0.01 0.08 -0.04 1.41 1.42 3h1eA1 ASP 46 H 0.04 -0.04 -0.55 -0.55 8.40 7.30 3h1eA1 ASP 46 HA 0.04 0.16 0.52 -0.75 4.63 4.60 3h1eA1 ASP 46 HB2 0.02 0.01 0.07 -0.04 2.71 2.77 3h1eA1 ASP 46 HB3 0.01 -0.03 0.03 -0.04 2.70 2.68 3h1eA1 THR 47 H 0.05 0.36 -0.31 -0.55 8.28 7.82 3h1eA1 THR 47 HA -0.00 -0.08 0.35 -0.75 4.39 3.91 3h1eA1 THR 47 HB -0.09 0.03 -0.04 -0.04 4.32 4.18 3h1eA1 THR 47 HG23 -0.07 -0.04 -0.23 -0.04 1.22 0.84 3h1eA1 LYS 48 H 0.00 0.48 0.39 -0.55 8.42 8.74 3h1eA1 LYS 48 HA 0.03 0.17 0.63 -0.75 4.32 4.40 3h1eA1 LYS 48 HB2 0.02 0.01 0.18 -0.04 1.87 2.03 3h1eA1 LYS 48 HB3 0.02 -0.01 0.01 -0.04 1.79 1.78 3h1eA1 LYS 48 HG2 0.03 0.09 0.14 -0.04 1.46 1.68 3h1eA1 LYS 48 HG3 0.04 -0.02 0.10 -0.04 1.46 1.54 3h1eA1 LYS 48 HD2 0.03 -0.04 0.05 -0.04 1.69 1.69 3h1eA1 LYS 48 HD3 0.04 0.10 -0.00 -0.04 1.68 1.77 3h1eA1 LYS 48 HE2 0.02 -0.04 0.04 -0.04 2.99 2.97 3h1eA1 LYS 48 HE3 0.03 -0.05 0.02 -0.04 2.99 2.94 3h1eA1 VAL 49 H -0.03 0.33 0.27 -0.55 8.24 8.26 3h1eA1 VAL 49 HA -0.03 0.35 0.97 -0.75 4.13 4.66 3h1eA1 VAL 49 HB -0.08 -0.11 -0.03 -0.04 2.12 1.86 3h1eA1 VAL 49 HG13 -0.08 -0.01 -0.26 -0.04 0.97 0.57 3h1eA1 VAL 49 HG23 -0.04 0.01 -0.24 -0.04 0.95 0.64 3h1eA1 LEU 50 H -0.05 0.74 0.27 -0.55 8.37 8.80 3h1eA1 LEU 50 HA -0.07 0.14 1.04 -0.75 4.35 4.71 3h1eA1 LEU 50 HB2 -0.09 0.03 -0.01 -0.04 1.64 1.53 3h1eA1 LEU 50 HB3 -0.05 0.08 0.16 -0.04 1.64 1.79 3h1eA1 LEU 50 HG -0.04 -0.08 -0.37 -0.04 1.64 1.10 3h1eA1 LEU 50 HD13 -0.05 0.02 -0.10 -0.04 0.93 0.76 3h1eA1 LEU 50 HD23 -0.04 -0.01 -0.14 -0.04 0.89 0.67 3h1eA1 ILE 51 H -0.05 0.80 0.33 -0.55 8.25 8.78 3h1eA1 ILE 51 HA -0.05 0.29 1.07 -0.75 4.18 4.74 3h1eA1 ILE 51 HB -0.05 -0.05 0.16 -0.04 1.89 1.91 3h1eA1 ILE 51 HG12 -0.08 0.03 -0.11 -0.04 1.49 1.30 3h1eA1 ILE 51 HG13 -0.08 0.00 -0.36 -0.04 1.21 0.73 3h1eA1 ILE 51 HG23 -0.04 -0.02 -0.17 -0.04 0.93 0.65 3h1eA1 ILE 51 HD13 -0.11 -0.01 -0.14 -0.04 0.88 0.58 3h1eA1 THR 52 H -0.04 0.71 0.36 -0.55 8.28 8.75 3h1eA1 THR 52 HA -0.01 0.14 1.25 -0.75 4.39 5.01 3h1eA1 THR 52 HB -0.03 -0.01 -0.19 -0.04 4.32 4.05 3h1eA1 THR 52 HG23 -0.06 0.01 -0.08 -0.04 1.22 1.05 3h1eA1 ASP 53 H 0.02 0.63 0.35 -0.55 8.40 8.85 3h1eA1 ASP 53 HA 0.05 0.37 0.76 -0.75 4.63 5.06 3h1eA1 ASP 53 HB2 0.04 0.09 0.35 -0.04 2.71 3.14 3h1eA1 ASP 53 HB3 0.05 -0.03 0.03 -0.04 2.70 2.72 3h1eA1 TRP 54 H 0.22 0.03 0.18 -0.55 7.97 7.85 3h1eA1 TRP 54 HA 0.00 0.12 0.95 -0.75 4.62 4.94 3h1eA1 TRP 54 HB2 -0.01 0.14 0.01 -0.04 3.23 3.33 3h1eA1 TRP 54 HB3 0.01 -0.13 0.20 -0.04 3.23 3.27 3h1eA1 TRP 54 HD1 0.02 -0.09 -0.40 -0.04 7.22 6.71 3h1eA1 TRP 54 HE1 0.02 0.02 -0.02 -0.04 10.20 10.18 3h1eA1 TRP 54 HE3 0.14 0.03 -0.06 -0.04 7.59 7.66 3h1eA1 TRP 54 HZ2 0.03 0.02 -0.02 -0.04 7.44 7.43 3h1eA1 TRP 54 HZ3 0.17 0.23 -0.07 -0.04 7.13 7.42 3h1eA1 TRP 54 HH2 0.05 0.04 0.03 -0.04 7.19 7.26 3h1eA1 ASN 55 H 0.20 0.04 0.20 -0.55 8.53 8.42 3h1eA1 ASN 55 HA 0.19 0.07 0.53 -0.75 4.76 4.79 3h1eA1 ASN 55 HB2 0.01 -0.05 0.25 -0.04 2.88 3.05 3h1eA1 ASN 55 HB3 0.01 0.08 0.05 -0.04 2.79 2.89 3h1eA1 ASN 55 HD21 -0.29 0.05 0.03 -0.04 7.03 6.78 3h1eA1 ASN 55 HD22 -0.11 -0.06 0.10 -0.04 7.74 7.63 3h1eA1 MET 56 H 0.14 0.28 0.32 -0.55 8.47 8.67 3h1eA1 MET 56 HA 0.09 0.09 0.43 -0.75 4.52 4.38 3h1eA1 MET 56 HB2 0.18 0.16 0.12 -0.04 2.15 2.56 3h1eA1 MET 56 HB3 0.10 -0.05 0.16 -0.04 2.03 2.20 3h1eA1 MET 56 HG2 0.13 -0.14 -0.68 -0.04 2.63 1.89 3h1eA1 MET 56 HG3 0.11 0.13 -0.11 -0.04 2.56 2.65 3h1eA1 MET 56 HE3 0.05 0.06 -0.24 -0.04 2.10 1.93 3h1eA1 PRO 57 HA 0.01 0.05 0.53 -0.51 4.44 4.52 3h1eA1 PRO 57 HB2 -0.20 0.05 -0.02 -0.04 2.28 2.07 3h1eA1 PRO 57 HB3 -0.05 0.04 0.14 -0.04 2.02 2.11 3h1eA1 PRO 57 HG2 0.07 0.09 0.07 -0.04 2.03 2.21 3h1eA1 PRO 57 HG3 0.03 0.06 0.07 -0.04 2.03 2.15 3h1eA1 PRO 57 HD2 0.27 0.16 0.20 -0.04 3.68 4.27 3h1eA1 PRO 57 HD3 0.10 0.12 0.19 -0.04 3.65 4.02 3h1eA1 GLU 58 H -0.07 0.15 0.14 -0.55 8.60 8.27 3h1eA1 GLU 58 HA -0.05 0.06 0.37 -0.75 4.29 3.92 3h1eA1 GLU 58 HB2 -0.22 0.04 -0.04 -0.04 2.09 1.83 3h1eA1 GLU 58 HB3 -0.07 -0.01 0.16 -0.04 1.99 2.04 3h1eA1 GLU 58 HG2 -0.15 0.05 0.05 -0.04 2.34 2.25 3h1eA1 GLU 58 HG3 -0.45 -0.04 -0.16 -0.04 2.34 1.65 3h1eA1 MET 59 H 0.01 0.03 -0.09 -0.55 8.47 7.87 3h1eA1 MET 59 HA 0.01 -0.05 0.39 -0.75 4.52 4.12 3h1eA1 MET 59 HB2 0.00 0.00 -0.14 -0.04 2.15 1.98 3h1eA1 MET 59 HB3 0.04 -0.01 0.32 -0.04 2.03 2.34 3h1eA1 MET 59 HG2 -0.00 0.11 -0.23 -0.04 2.63 2.47 3h1eA1 MET 59 HG3 -0.02 -0.07 -0.03 -0.04 2.56 2.39 3h1eA1 MET 59 HE3 0.03 -0.03 -0.21 -0.04 2.10 1.86 3h1eA1 ASN 60 H 0.05 0.03 0.15 -0.55 8.53 8.21 3h1eA1 ASN 60 HA 0.11 0.20 0.63 -0.75 4.76 4.94 3h1eA1 ASN 60 HB2 0.33 0.16 0.29 -0.04 2.88 3.61 3h1eA1 ASN 60 HB3 0.17 0.05 0.24 -0.04 2.79 3.21 3h1eA1 ASN 60 HD21 0.11 0.07 0.05 -0.04 7.03 7.21 3h1eA1 ASN 60 HD22 0.12 0.04 0.10 -0.04 7.74 7.96 3h1eA1 GLY 61 H 0.10 0.71 0.34 -0.55 8.43 9.03 3h1eA1 GLY 61 HA2 -0.05 0.07 0.38 -0.51 4.01 3.90 3h1eA1 GLY 61 HA3 -0.08 0.38 0.49 -0.51 4.01 4.29 3h1eA1 LEU 62 H -0.52 0.04 -0.11 -0.55 8.37 7.22 3h1eA1 LEU 62 HA -0.55 0.18 0.44 -0.75 4.35 3.67 3h1eA1 LEU 62 HB2 -1.44 -0.03 0.06 -0.04 1.64 0.18 3h1eA1 LEU 62 HB3 -0.24 -0.06 0.02 -0.04 1.64 1.32 3h1eA1 LEU 62 HG -0.24 0.04 -0.13 -0.04 1.64 1.27 3h1eA1 LEU 62 HD13 -0.63 0.04 -0.09 -0.04 0.93 0.21 3h1eA1 LEU 62 HD23 0.05 0.00 -0.07 -0.04 0.89 0.83 3h1eA1 ASP 63 H -0.12 0.04 -0.26 -0.55 8.40 7.52 3h1eA1 ASP 63 HA -0.10 0.12 0.34 -0.75 4.63 4.23 3h1eA1 ASP 63 HB2 -0.04 -0.02 0.08 -0.04 2.71 2.69 3h1eA1 ASP 63 HB3 -0.08 0.05 -0.02 -0.04 2.70 2.62 3h1eA1 LEU 64 H -0.09 0.35 -0.30 -0.55 8.37 7.78 3h1eA1 LEU 64 HA -0.09 0.03 0.38 -0.75 4.35 3.91 3h1eA1 LEU 64 HB2 0.01 -0.04 -0.00 -0.04 1.64 1.56 3h1eA1 LEU 64 HB3 -0.04 0.08 0.09 -0.04 1.64 1.73 3h1eA1 LEU 64 HG 0.02 0.08 -0.34 -0.04 1.64 1.36 3h1eA1 LEU 64 HD13 0.20 0.01 -0.03 -0.04 0.93 1.06 3h1eA1 LEU 64 HD23 0.03 -0.01 -0.12 -0.04 0.89 0.75 3h1eA1 VAL 65 H -0.13 0.40 -0.29 -0.55 8.24 7.67 3h1eA1 VAL 65 HA -0.04 0.06 0.27 -0.75 4.13 3.66 3h1eA1 VAL 65 HB -0.16 0.01 0.10 -0.04 2.12 2.02 3h1eA1 VAL 65 HG13 -0.07 0.05 -0.38 -0.04 0.97 0.53 3h1eA1 VAL 65 HG23 -0.10 0.02 -0.07 -0.04 0.95 0.76 3h1eA1 LYS 66 H -0.11 0.33 -0.18 -0.55 8.42 7.90 3h1eA1 LYS 66 HA -0.06 0.25 0.47 -0.75 4.32 4.22 3h1eA1 LYS 66 HB2 -0.10 -0.01 0.11 -0.04 1.87 1.83 3h1eA1 LYS 66 HB3 -0.07 -0.02 0.01 -0.04 1.79 1.67 3h1eA1 LYS 66 HG2 -0.07 0.09 0.07 -0.04 1.46 1.51 3h1eA1 LYS 66 HG3 -0.11 0.12 0.08 -0.04 1.46 1.50 3h1eA1 LYS 66 HD2 -0.07 -0.09 -0.04 -0.04 1.69 1.46 3h1eA1 LYS 66 HD3 -0.05 0.01 -0.01 -0.04 1.68 1.59 3h1eA1 LYS 66 HE2 -0.05 0.08 -0.03 -0.04 2.99 2.94 3h1eA1 LYS 66 HE3 -0.09 -0.07 -0.10 -0.04 2.99 2.69 3h1eA1 LYS 67 H -0.15 0.36 -0.31 -0.55 8.42 7.77 3h1eA1 LYS 67 HA -0.22 0.01 0.37 -0.75 4.32 3.72 3h1eA1 LYS 67 HB2 -0.37 -0.04 0.08 -0.04 1.87 1.50 3h1eA1 LYS 67 HB3 -0.38 0.12 0.16 -0.04 1.79 1.65 3h1eA1 LYS 67 HG2 -1.92 -0.03 -0.10 -0.04 1.46 -0.63 3h1eA1 LYS 67 HG3 -1.00 0.01 -0.18 -0.04 1.46 0.25 3h1eA1 LYS 67 HD2 -0.69 -0.01 -0.03 -0.04 1.69 0.92 3h1eA1 LYS 67 HD3 -0.47 -0.01 -0.01 -0.04 1.68 1.14 3h1eA1 LYS 67 HE2 -1.53 -0.00 -0.06 -0.04 2.99 1.36 3h1eA1 LYS 67 HE3 -0.54 -0.06 -0.05 -0.04 2.99 2.31 3h1eA1 VAL 68 H -0.05 0.53 -0.14 -0.55 8.24 8.03 3h1eA1 VAL 68 HA 0.44 -0.05 0.45 -0.75 4.13 4.22 3h1eA1 VAL 68 HB 0.06 0.10 0.12 -0.04 2.12 2.36 3h1eA1 VAL 68 HG13 0.07 0.02 -0.13 -0.04 0.97 0.88 3h1eA1 VAL 68 HG23 0.23 0.02 -0.02 -0.04 0.95 1.14 3h1eA1 ARG 69 H 0.03 0.51 -0.16 -0.55 8.46 8.29 3h1eA1 ARG 69 HA 0.09 0.16 0.38 -0.75 4.34 4.22 3h1eA1 ARG 69 HB2 -0.00 0.04 0.19 -0.04 1.90 2.08 3h1eA1 ARG 69 HB3 0.02 -0.09 0.06 -0.04 1.80 1.75 3h1eA1 ARG 69 HG2 0.02 -0.02 0.09 -0.04 1.67 1.71 3h1eA1 ARG 69 HG3 0.00 0.10 0.20 -0.04 1.67 1.92 3h1eA1 ARG 69 HD2 0.03 -0.07 0.11 -0.04 3.22 3.24 3h1eA1 ARG 69 HD3 0.06 0.08 0.09 -0.04 3.22 3.41 3h1eA1 SER 70 H 0.02 0.21 -0.56 -0.55 8.46 7.58 3h1eA1 SER 70 HA 0.01 0.05 0.56 -0.75 4.49 4.36 3h1eA1 SER 70 HB2 -0.05 0.08 0.11 -0.04 3.95 4.05 3h1eA1 SER 70 HB3 -0.02 -0.14 0.03 -0.04 3.93 3.76 3h1eA1 ASP 71 H 0.14 0.34 -0.22 -0.55 8.40 8.11 3h1eA1 ASP 71 HA 0.11 -0.03 0.59 -0.75 4.63 4.54 3h1eA1 ASP 71 HB2 0.50 0.11 0.15 -0.04 2.71 3.42 3h1eA1 ASP 71 HB3 0.44 0.09 0.11 -0.04 2.70 3.30 3h1eA1 SER 72 H 0.01 0.12 0.16 -0.55 8.46 8.20 3h1eA1 SER 72 HA -0.01 0.22 0.51 -0.75 4.49 4.45 3h1eA1 SER 72 HB2 -0.02 0.01 0.15 -0.04 3.95 4.05 3h1eA1 SER 72 HB3 -0.01 0.04 0.11 -0.04 3.93 4.03 3h1eA1 ARG 73 H -0.21 0.03 -0.33 -0.55 8.46 7.40 3h1eA1 ARG 73 HA -0.24 0.21 0.92 -0.75 4.34 4.47 3h1eA1 ARG 73 HB2 -1.14 0.00 0.03 -0.04 1.90 0.75 3h1eA1 ARG 73 HB3 -0.77 0.09 0.10 -0.04 1.80 1.18 3h1eA1 ARG 73 HG2 -0.22 0.03 0.01 -0.04 1.67 1.46 3h1eA1 ARG 73 HG3 -0.20 -0.12 -0.10 -0.04 1.67 1.20 3h1eA1 ARG 73 HD2 -0.24 0.03 0.02 -0.04 3.22 2.99 3h1eA1 ARG 73 HD3 -0.13 -0.03 0.00 -0.04 3.22 3.03 3h1eA1 PHE 74 H -0.07 0.27 -0.31 -0.55 8.34 7.68 3h1eA1 PHE 74 HA 0.03 0.21 0.88 -0.75 4.62 4.98 3h1eA1 PHE 74 HB2 0.10 0.32 0.10 -0.04 3.15 3.64 3h1eA1 PHE 74 HB3 0.06 -0.02 0.09 -0.04 3.06 3.14 3h1eA1 PHE 74 HD2 0.12 0.09 -0.05 -0.04 7.28 7.40 3h1eA1 PHE 74 HE2 -0.11 0.05 -0.07 -0.04 7.38 7.21 3h1eA1 PHE 74 HZ -0.15 0.18 -0.16 -0.04 7.32 7.15 3h1eA1 LYS 75 H 0.04 0.12 -0.27 -0.55 8.42 7.75 3h1eA1 LYS 75 HA 0.07 0.25 0.56 -0.75 4.32 4.44 3h1eA1 LYS 75 HB2 0.02 -0.05 0.02 -0.04 1.87 1.81 3h1eA1 LYS 75 HB3 0.02 -0.02 0.06 -0.04 1.79 1.81 3h1eA1 LYS 75 HG2 0.04 0.28 0.02 -0.04 1.46 1.75 3h1eA1 LYS 75 HG3 0.01 -0.10 0.04 -0.04 1.46 1.37 3h1eA1 LYS 75 HD2 0.00 -0.06 0.02 -0.04 1.69 1.61 3h1eA1 LYS 75 HD3 0.01 -0.02 0.02 -0.04 1.68 1.65 3h1eA1 LYS 75 HE2 0.00 -0.11 -0.01 -0.04 2.99 2.84 3h1eA1 LYS 75 HE3 0.01 -0.08 -0.01 -0.04 2.99 2.87 3h1eA1 GLU 76 H 0.07 0.04 -0.25 -0.55 8.60 7.91 3h1eA1 GLU 76 HA 0.04 0.27 0.90 -0.75 4.29 4.74 3h1eA1 GLU 76 HB2 0.03 0.01 -0.02 -0.04 2.09 2.07 3h1eA1 GLU 76 HB3 0.03 -0.01 0.12 -0.04 1.99 2.09 3h1eA1 GLU 76 HG2 0.02 -0.08 -0.21 -0.04 2.34 2.03 3h1eA1 GLU 76 HG3 0.02 -0.04 -0.05 -0.04 2.34 2.23 3h1eA1 ILE 77 H 0.11 0.10 -0.33 -0.55 8.25 7.58 3h1eA1 ILE 77 HA 0.06 0.18 0.52 -0.75 4.18 4.19 3h1eA1 ILE 77 HB 0.19 -0.05 0.05 -0.04 1.89 2.04 3h1eA1 ILE 77 HG12 -0.00 0.11 -0.14 -0.04 1.49 1.41 3h1eA1 ILE 77 HG13 0.04 0.28 -0.09 -0.04 1.21 1.39 3h1eA1 ILE 77 HG23 0.06 0.04 -0.10 -0.04 0.93 0.88 3h1eA1 ILE 77 HD13 -0.09 -0.05 -0.30 -0.04 0.88 0.39 3h1eA1 PRO 78 HA 0.01 0.04 0.65 -0.51 4.44 4.63 3h1eA1 PRO 78 HB2 -0.02 -0.08 0.07 -0.04 2.28 2.22 3h1eA1 PRO 78 HB3 -0.00 -0.01 0.09 -0.04 2.02 2.05 3h1eA1 PRO 78 HG2 0.01 0.01 0.12 -0.04 2.03 2.12 3h1eA1 PRO 78 HG3 0.01 0.04 0.11 -0.04 2.03 2.15 3h1eA1 PRO 78 HD2 0.02 0.48 0.45 -0.04 3.68 4.59 3h1eA1 PRO 78 HD3 0.03 0.31 0.39 -0.04 3.65 4.34 3h1eA1 ILE 79 H -0.00 0.18 0.20 -0.55 8.25 8.08 3h1eA1 ILE 79 HA -0.03 0.30 1.01 -0.75 4.18 4.70 3h1eA1 ILE 79 HB -0.00 0.11 0.22 -0.04 1.89 2.17 3h1eA1 ILE 79 HG12 -0.02 -0.11 -0.07 -0.04 1.49 1.25 3h1eA1 ILE 79 HG13 -0.00 0.17 -0.48 -0.04 1.21 0.86 3h1eA1 ILE 79 HG23 -0.03 -0.07 -0.27 -0.04 0.93 0.52 3h1eA1 ILE 79 HD13 0.00 0.02 -0.10 -0.04 0.88 0.76 3h1eA1 ILE 80 H -0.04 0.74 0.37 -0.55 8.25 8.77 3h1eA1 ILE 80 HA -0.01 0.17 1.12 -0.75 4.18 4.70 3h1eA1 ILE 80 HB -0.05 -0.07 0.12 -0.04 1.89 1.84 3h1eA1 ILE 80 HG12 -0.03 0.02 -0.12 -0.04 1.49 1.32 3h1eA1 ILE 80 HG13 -0.04 0.01 -0.17 -0.04 1.21 0.97 3h1eA1 ILE 80 HG23 -0.04 -0.02 -0.24 -0.04 0.93 0.59 3h1eA1 ILE 80 HD13 -0.08 0.01 -0.12 -0.04 0.88 0.64 3h1eA1 MET 81 H -0.04 0.65 0.38 -0.55 8.47 8.91 3h1eA1 MET 81 HA -0.08 0.33 1.09 -0.75 4.52 5.10 3h1eA1 MET 81 HB2 -0.08 0.01 -0.01 -0.04 2.15 2.03 3h1eA1 MET 81 HB3 -0.24 -0.02 0.14 -0.04 2.03 1.86 3h1eA1 MET 81 HG2 -0.38 -0.10 -0.28 -0.04 2.63 1.83 3h1eA1 MET 81 HG3 -0.07 0.18 -0.11 -0.04 2.56 2.52 3h1eA1 MET 81 HE3 -0.27 0.03 -0.25 -0.04 2.10 1.56 3h1eA1 ILE 82 H -0.05 0.59 0.16 -0.55 8.25 8.39 3h1eA1 ILE 82 HA -0.05 0.38 0.98 -0.75 4.18 4.73 3h1eA1 ILE 82 HB 0.04 -0.04 -0.01 -0.04 1.89 1.84 3h1eA1 ILE 82 HG12 -0.03 0.05 -0.23 -0.04 1.49 1.24 3h1eA1 ILE 82 HG13 -0.04 0.01 -0.43 -0.04 1.21 0.72 3h1eA1 ILE 82 HG23 0.26 -0.03 -0.23 -0.04 0.93 0.90 3h1eA1 ILE 82 HD13 -0.05 0.00 -0.16 -0.04 0.88 0.63 3h1eA1 THR 83 H -0.02 0.71 0.32 -0.55 8.28 8.74 3h1eA1 THR 83 HA 0.02 0.04 0.91 -0.75 4.39 4.61 3h1eA1 THR 83 HB 0.09 0.07 -0.28 -0.04 4.32 4.15 3h1eA1 THR 83 HG23 -0.09 0.08 -0.18 -0.04 1.22 0.99 3h1eA1 THR 84 H -0.01 0.11 0.22 -0.55 8.28 8.05 3h1eA1 THR 84 HA -0.02 0.33 0.71 -0.75 4.39 4.65 3h1eA1 THR 84 HB -0.05 0.06 0.13 -0.04 4.32 4.43 3h1eA1 THR 84 HG23 -0.07 0.02 -0.01 -0.04 1.22 1.11 3h1eA1 GLU 85 H 0.00 -0.04 -0.24 -0.55 8.60 7.77 3h1eA1 GLU 85 HA -0.11 0.04 0.43 -0.75 4.29 3.90 3h1eA1 GLU 85 HB2 0.05 0.02 0.11 -0.04 2.09 2.22 3h1eA1 GLU 85 HB3 -0.25 0.03 0.06 -0.04 1.99 1.78 3h1eA1 GLU 85 HG2 -0.33 -0.13 0.07 -0.04 2.34 1.91 3h1eA1 GLU 85 HG3 -1.25 0.02 0.03 -0.04 2.34 1.10 3h1eA1 GLY 86 H 0.00 0.31 0.35 -0.55 8.43 8.55 3h1eA1 GLY 86 HA2 0.15 0.14 0.25 -0.51 4.01 4.05 3h1eA1 GLY 86 HA3 0.05 0.09 0.26 -0.51 4.01 3.90 3h1eA1 GLY 87 H -0.01 0.00 -0.10 -0.55 8.43 7.77 3h1eA1 GLY 87 HA2 -0.01 0.13 0.50 -0.51 4.01 4.12 3h1eA1 GLY 87 HA3 -0.03 -0.00 0.31 -0.51 4.01 3.78 3h1eA1 LYS 88 H -0.02 0.21 0.21 -0.55 8.42 8.26 3h1eA1 LYS 88 HA -0.07 0.15 0.28 -0.75 4.32 3.92 3h1eA1 LYS 88 HB2 -0.02 -0.02 0.14 -0.04 1.87 1.93 3h1eA1 LYS 88 HB3 -0.03 0.05 0.01 -0.04 1.79 1.78 3h1eA1 LYS 88 HG2 -0.02 0.02 0.10 -0.04 1.46 1.52 3h1eA1 LYS 88 HG3 -0.02 0.05 0.05 -0.04 1.46 1.50 3h1eA1 LYS 88 HD2 -0.06 -0.00 0.04 -0.04 1.69 1.62 3h1eA1 LYS 88 HD3 -0.06 -0.01 -0.03 -0.04 1.68 1.53 3h1eA1 LYS 88 HE2 -0.01 0.01 0.02 -0.04 2.99 2.96 3h1eA1 LYS 88 HE3 -0.03 0.04 -0.00 -0.04 2.99 2.96 3h1eA1 ALA 89 H -0.01 0.08 -0.21 -0.55 8.40 7.70 3h1eA1 ALA 89 HA 0.01 0.13 0.46 -0.75 4.34 4.19 3h1eA1 ALA 89 HB3 0.00 0.02 0.03 -0.04 1.41 1.42 3h1eA1 GLU 90 H 0.00 0.24 -0.34 -0.55 8.60 7.96 3h1eA1 GLU 90 HA 0.24 0.07 0.46 -0.75 4.29 4.31 3h1eA1 GLU 90 HB2 -0.01 0.19 0.00 -0.04 2.09 2.23 3h1eA1 GLU 90 HB3 0.03 0.00 -0.05 -0.04 1.99 1.93 3h1eA1 GLU 90 HG2 -0.44 -0.05 -0.02 -0.04 2.34 1.79 3h1eA1 GLU 90 HG3 -0.20 0.03 -0.03 -0.04 2.34 2.11 3h1eA1 VAL 91 H -0.06 0.27 -0.17 -0.55 8.24 7.73 3h1eA1 VAL 91 HA -0.61 0.06 0.40 -0.75 4.13 3.22 3h1eA1 VAL 91 HB -0.19 0.01 0.14 -0.04 2.12 2.04 3h1eA1 VAL 91 HG13 -0.28 0.01 -0.18 -0.04 0.97 0.48 3h1eA1 VAL 91 HG23 -0.74 0.03 -0.12 -0.04 0.95 0.08 3h1eA1 ILE 92 H -0.03 0.66 -0.13 -0.55 8.25 8.20 3h1eA1 ILE 92 HA -0.02 0.06 0.31 -0.75 4.18 3.77 3h1eA1 ILE 92 HB 0.01 0.04 0.15 -0.04 1.89 2.05 3h1eA1 ILE 92 HG12 -0.01 0.01 0.02 -0.04 1.49 1.47 3h1eA1 ILE 92 HG13 -0.03 -0.02 0.04 -0.04 1.21 1.16 3h1eA1 ILE 92 HG23 0.01 0.00 -0.13 -0.04 0.93 0.77 3h1eA1 ILE 92 HD13 -0.01 -0.02 -0.06 -0.04 0.88 0.75 3h1eA1 THR 93 H 0.08 0.40 -0.27 -0.55 8.28 7.94 3h1eA1 THR 93 HA 0.05 0.02 0.33 -0.75 4.39 4.05 3h1eA1 THR 93 HB 0.35 0.06 0.18 -0.04 4.32 4.87 3h1eA1 THR 93 HG23 0.17 -0.02 -0.11 -0.04 1.22 1.21 3h1eA1 ALA 94 H 0.11 0.45 -0.39 -0.55 8.40 8.02 3h1eA1 ALA 94 HA -0.15 -0.01 0.35 -0.75 4.34 3.77 3h1eA1 ALA 94 HB3 0.15 0.01 0.05 -0.04 1.41 1.58 3h1eA1 LEU 95 H 0.01 0.55 -0.04 -0.55 8.37 8.34 3h1eA1 LEU 95 HA 0.02 0.23 0.56 -0.75 4.35 4.41 3h1eA1 LEU 95 HB2 -0.01 0.02 0.10 -0.04 1.64 1.72 3h1eA1 LEU 95 HB3 0.01 0.04 0.04 -0.04 1.64 1.68 3h1eA1 LEU 95 HG -0.04 0.23 0.01 -0.04 1.64 1.80 3h1eA1 LEU 95 HD13 -0.03 -0.03 -0.08 -0.04 0.93 0.75 3h1eA1 LEU 95 HD23 0.05 -0.01 -0.17 -0.04 0.89 0.72 3h1eA1 LYS 96 H -0.00 0.51 -0.16 -0.55 8.42 8.21 3h1eA1 LYS 96 HA -0.00 0.05 0.40 -0.75 4.32 4.01 3h1eA1 LYS 96 HB2 0.00 0.11 0.09 -0.04 1.87 2.04 3h1eA1 LYS 96 HB3 -0.00 -0.05 0.02 -0.04 1.79 1.71 3h1eA1 LYS 96 HG2 0.00 -0.03 0.01 -0.04 1.46 1.41 3h1eA1 LYS 96 HG3 0.00 0.05 0.02 -0.04 1.46 1.49 3h1eA1 LYS 96 HD2 0.01 -0.07 -0.07 -0.04 1.69 1.52 3h1eA1 LYS 96 HD3 0.01 -0.03 -0.18 -0.04 1.68 1.44 3h1eA1 LYS 96 HE2 0.01 0.04 -0.03 -0.04 2.99 2.96 3h1eA1 LYS 96 HE3 0.00 0.00 -0.02 -0.04 2.99 2.94 3h1eA1 ALA 97 H -0.03 0.10 -0.57 -0.55 8.40 7.35 3h1eA1 ALA 97 HA -0.04 0.07 0.51 -0.75 4.34 4.12 3h1eA1 ALA 97 HB3 -0.11 -0.02 0.07 -0.04 1.41 1.31 3h1eA1 GLY 98 H -0.02 0.15 -0.21 -0.55 8.43 7.80 3h1eA1 GLY 98 HA2 -0.00 0.08 0.18 -0.51 4.01 3.76 3h1eA1 GLY 98 HA3 -0.01 0.17 0.79 -0.51 4.01 4.45 3h1eA1 VAL 99 H -0.02 0.35 0.21 -0.55 8.24 8.23 3h1eA1 VAL 99 HA -0.00 0.05 0.53 -0.75 4.13 3.95 3h1eA1 VAL 99 HB 0.06 0.01 -0.30 -0.04 2.12 1.85 3h1eA1 VAL 99 HG13 0.14 -0.03 -0.24 -0.04 0.97 0.80 3h1eA1 VAL 99 HG23 -0.04 -0.02 -0.07 -0.04 0.95 0.78 3h1eA1 ASN 100 H 0.02 0.60 0.42 -0.55 8.53 9.03 3h1eA1 ASN 100 HA 0.03 0.20 0.90 -0.75 4.76 5.13 3h1eA1 ASN 100 HB2 0.01 -0.03 0.16 -0.04 2.88 2.98 3h1eA1 ASN 100 HB3 0.02 -0.03 0.09 -0.04 2.79 2.82 3h1eA1 ASN 100 HD21 0.02 0.09 -0.05 -0.04 7.03 7.05 3h1eA1 ASN 100 HD22 0.02 -0.05 -0.04 -0.04 7.74 7.62 3h1eA1 ASN 101 H 0.04 0.25 0.35 -0.55 8.53 8.63 3h1eA1 ASN 101 HA 0.07 0.15 0.82 -0.75 4.76 5.05 3h1eA1 ASN 101 HB2 0.01 -0.06 0.06 -0.04 2.88 2.84 3h1eA1 ASN 101 HB3 0.02 -0.00 -0.06 -0.04 2.79 2.71 3h1eA1 ASN 101 HD21 0.01 0.08 -0.11 -0.04 7.03 6.97 3h1eA1 ASN 101 HD22 0.00 -0.08 -0.20 -0.04 7.74 7.42 3h1eA1 TYR 102 H 0.16 0.26 0.11 -0.55 8.29 8.27 3h1eA1 TYR 102 HA 0.05 0.26 0.99 -0.75 4.56 5.11 3h1eA1 TYR 102 HB2 0.04 0.00 -0.12 -0.04 3.06 2.94 3h1eA1 TYR 102 HB3 0.05 -0.01 0.07 -0.04 2.98 3.05 3h1eA1 TYR 102 HD2 0.07 -0.00 -0.24 -0.04 7.15 6.94 3h1eA1 TYR 102 HE2 0.16 0.03 -0.13 -0.04 6.85 6.87 3h1eA1 ILE 103 H -0.11 0.83 0.38 -0.55 8.25 8.80 3h1eA1 ILE 103 HA 0.10 0.15 0.91 -0.75 4.18 4.59 3h1eA1 ILE 103 HB -0.00 -0.04 0.04 -0.04 1.89 1.85 3h1eA1 ILE 103 HG12 -0.00 0.05 -0.14 -0.04 1.49 1.36 3h1eA1 ILE 103 HG13 -0.00 -0.04 -0.40 -0.04 1.21 0.72 3h1eA1 ILE 103 HG23 0.02 -0.01 -0.22 -0.04 0.93 0.68 3h1eA1 ILE 103 HD13 -0.09 0.02 -0.23 -0.04 0.88 0.53 3h1eA1 VAL 104 H 0.16 0.21 0.10 -0.55 8.24 8.15 3h1eA1 VAL 104 HA 0.11 0.28 0.85 -0.75 4.13 4.61 3h1eA1 VAL 104 HB 0.13 -0.02 0.09 -0.04 2.12 2.28 3h1eA1 VAL 104 HG13 0.08 0.02 -0.12 -0.04 0.97 0.91 3h1eA1 VAL 104 HG23 0.28 0.01 -0.18 -0.04 0.95 1.03 3h1eA1 LYS 105 H 0.03 0.40 -0.00 -0.55 8.42 8.29 3h1eA1 LYS 105 HA -0.43 0.05 0.42 -0.75 4.32 3.61 3h1eA1 LYS 105 HB2 -0.13 -0.08 -0.19 -0.04 1.87 1.42 3h1eA1 LYS 105 HB3 -0.38 -0.03 -0.02 -0.04 1.79 1.32 3h1eA1 LYS 105 HG2 -0.41 0.03 -0.14 -0.04 1.46 0.91 3h1eA1 LYS 105 HG3 0.02 0.02 -0.26 -0.04 1.46 1.20 3h1eA1 LYS 105 HD2 -0.03 -0.30 -0.12 -0.04 1.69 1.21 3h1eA1 LYS 105 HD3 -0.11 0.01 -0.06 -0.04 1.68 1.48 3h1eA1 LYS 105 HE2 -0.00 0.03 -0.10 -0.04 2.99 2.88 3h1eA1 LYS 105 HE3 0.04 0.24 -0.19 -0.04 2.99 3.04 3h1eA1 PRO 106 HA -0.61 -0.03 0.34 -0.51 4.44 3.63 3h1eA1 PRO 106 HB2 -0.13 0.05 -0.06 -0.04 2.28 2.10 3h1eA1 PRO 106 HB3 -0.19 -0.01 0.08 -0.04 2.02 1.85 3h1eA1 PRO 106 HG2 -0.06 0.04 0.04 -0.04 2.03 2.01 3h1eA1 PRO 106 HG3 -0.09 0.01 0.05 -0.04 2.03 1.95 3h1eA1 PRO 106 HD2 -0.04 0.09 0.17 -0.04 3.68 3.85 3h1eA1 PRO 106 HD3 -0.06 0.17 0.54 -0.04 3.65 4.26 3h1eA1 PHE 107 H -0.56 0.22 0.16 -0.55 8.34 7.60 3h1eA1 PHE 107 HA 0.01 0.11 0.57 -0.75 4.62 4.55 3h1eA1 PHE 107 HB2 0.00 0.03 0.00 -0.04 3.15 3.14 3h1eA1 PHE 107 HB3 0.01 0.18 0.01 -0.04 3.06 3.21 3h1eA1 PHE 107 HD2 0.00 0.16 -0.29 -0.04 7.28 7.11 3h1eA1 PHE 107 HE2 -0.01 -0.00 -0.26 -0.04 7.38 7.07 3h1eA1 PHE 107 HZ -0.01 0.01 -0.16 -0.04 7.32 7.11 3h1eA1 THR 108 H 0.15 0.12 0.16 -0.55 8.28 8.17 3h1eA1 THR 108 HA 0.09 0.22 0.68 -0.75 4.39 4.63 3h1eA1 THR 108 HB 0.05 0.09 0.19 -0.04 4.32 4.61 3h1eA1 THR 108 HG23 0.05 0.04 0.06 -0.04 1.22 1.33 3h1eA1 PRO 109 HA 0.05 0.14 0.49 -0.51 4.44 4.61 3h1eA1 PRO 109 HB2 0.03 0.05 -0.00 -0.04 2.28 2.31 3h1eA1 PRO 109 HB3 0.03 0.11 0.08 -0.04 2.02 2.20 3h1eA1 PRO 109 HG2 0.04 0.08 0.08 -0.04 2.03 2.19 3h1eA1 PRO 109 HG3 0.06 0.07 0.06 -0.04 2.03 2.18 3h1eA1 PRO 109 HD2 0.04 0.10 0.23 -0.04 3.68 4.01 3h1eA1 PRO 109 HD3 0.07 0.17 0.23 -0.04 3.65 4.08 3h1eA1 GLN 110 H 0.03 0.08 -0.23 -0.55 8.47 7.80 3h1eA1 GLN 110 HA 0.00 0.20 0.53 -0.75 4.36 4.34 3h1eA1 GLN 110 HB2 0.01 0.05 0.06 -0.04 2.15 2.23 3h1eA1 GLN 110 HB3 0.02 -0.06 0.05 -0.04 2.02 1.99 3h1eA1 GLN 110 HG2 0.01 0.03 -0.03 -0.04 2.40 2.37 3h1eA1 GLN 110 HG3 0.01 -0.00 -0.23 -0.04 2.39 2.12 3h1eA1 GLN 110 HE21 0.00 0.06 -0.01 -0.04 6.97 6.98 3h1eA1 GLN 110 HE22 0.00 -0.00 -0.03 -0.04 7.69 7.62 3h1eA1 VAL 111 H 0.03 0.04 -0.19 -0.55 8.24 7.57 3h1eA1 VAL 111 HA 0.00 0.15 0.49 -0.75 4.13 4.01 3h1eA1 VAL 111 HB 0.09 -0.08 0.16 -0.04 2.12 2.25 3h1eA1 VAL 111 HG13 0.04 0.04 -0.07 -0.04 0.97 0.93 3h1eA1 VAL 111 HG23 0.04 0.01 0.05 -0.04 0.95 1.01 3h1eA1 LEU 112 H -0.07 0.39 -0.28 -0.55 8.37 7.87 3h1eA1 LEU 112 HA -0.42 0.04 0.29 -0.75 4.35 3.51 3h1eA1 LEU 112 HB2 -0.67 -0.01 -0.04 -0.04 1.64 0.88 3h1eA1 LEU 112 HB3 -0.18 0.11 -0.01 -0.04 1.64 1.53 3h1eA1 LEU 112 HG -0.24 0.06 -0.25 -0.04 1.64 1.17 3h1eA1 LEU 112 HD13 -0.71 -0.02 -0.06 -0.04 0.93 0.10 3h1eA1 LEU 112 HD23 -0.20 -0.00 -0.17 -0.04 0.89 0.47 3h1eA1 LYS 113 H -0.07 0.18 -0.58 -0.55 8.42 7.40 3h1eA1 LYS 113 HA -0.05 0.10 0.29 -0.75 4.32 3.90 3h1eA1 LYS 113 HB2 -0.02 0.12 0.12 -0.04 1.87 2.05 3h1eA1 LYS 113 HB3 -0.02 0.05 0.10 -0.04 1.79 1.88 3h1eA1 LYS 113 HG2 -0.00 -0.01 -0.10 -0.04 1.46 1.30 3h1eA1 LYS 113 HG3 -0.00 0.07 -0.01 -0.04 1.46 1.49 3h1eA1 LYS 113 HD2 0.00 -0.02 -0.02 -0.04 1.69 1.60 3h1eA1 LYS 113 HD3 -0.00 -0.05 -0.02 -0.04 1.68 1.56 3h1eA1 LYS 113 HE2 0.01 0.09 -0.10 -0.04 2.99 2.94 3h1eA1 LYS 113 HE3 0.00 -0.02 -0.03 -0.04 2.99 2.90 3h1eA1 GLU 114 H -0.03 0.32 -0.22 -0.55 8.60 8.12 3h1eA1 GLU 114 HA -0.01 0.08 0.50 -0.75 4.29 4.11 3h1eA1 GLU 114 HB2 -0.02 0.07 0.17 -0.04 2.09 2.27 3h1eA1 GLU 114 HB3 -0.01 -0.01 -0.01 -0.04 1.99 1.92 3h1eA1 GLU 114 HG2 -0.00 -0.01 0.03 -0.04 2.34 2.32 3h1eA1 GLU 114 HG3 -0.01 0.20 0.12 -0.04 2.34 2.61 3h1eA1 LYS 115 H -0.06 0.58 -0.11 -0.55 8.42 8.27 3h1eA1 LYS 115 HA -0.02 0.06 0.34 -0.75 4.32 3.94 3h1eA1 LYS 115 HB2 -0.13 0.03 0.05 -0.04 1.87 1.78 3h1eA1 LYS 115 HB3 -0.05 -0.02 -0.01 -0.04 1.79 1.66 3h1eA1 LYS 115 HG2 -0.00 -0.01 0.02 -0.04 1.46 1.43 3h1eA1 LYS 115 HG3 -0.03 0.09 0.07 -0.04 1.46 1.55 3h1eA1 LYS 115 HD2 -0.05 -0.05 -0.14 -0.04 1.69 1.41 3h1eA1 LYS 115 HD3 0.00 -0.03 -0.02 -0.04 1.68 1.59 3h1eA1 LYS 115 HE2 0.04 -0.05 -0.00 -0.04 2.99 2.94 3h1eA1 LYS 115 HE3 0.09 0.03 0.00 -0.04 2.99 3.07 3h1eA1 LEU 116 H -0.08 0.44 -0.36 -0.55 8.37 7.81 3h1eA1 LEU 116 HA -0.07 0.07 0.60 -0.75 4.35 4.19 3h1eA1 LEU 116 HB2 -0.08 0.15 0.07 -0.04 1.64 1.74 3h1eA1 LEU 116 HB3 -0.07 0.03 -0.08 -0.04 1.64 1.48 3h1eA1 LEU 116 HG -0.16 -0.01 -0.07 -0.04 1.64 1.36 3h1eA1 LEU 116 HD13 -0.11 -0.02 -0.13 -0.04 0.93 0.63 3h1eA1 LEU 116 HD23 -0.10 -0.01 -0.10 -0.04 0.89 0.64 3h1eA1 GLU 117 H -0.02 0.40 -0.24 -0.55 8.60 8.19 3h1eA1 GLU 117 HA 0.03 0.15 0.38 -0.75 4.29 4.10 3h1eA1 GLU 117 HB2 0.01 0.05 0.11 -0.04 2.09 2.21 3h1eA1 GLU 117 HB3 -0.00 0.05 0.23 -0.04 1.99 2.23 3h1eA1 GLU 117 HG2 0.01 -0.02 -0.12 -0.04 2.34 2.17 3h1eA1 GLU 117 HG3 0.02 -0.07 0.04 -0.04 2.34 2.29 3h1eA1 VAL 118 H -0.01 0.26 -0.55 -0.55 8.24 7.39 3h1eA1 VAL 118 HA 0.01 0.04 0.37 -0.75 4.13 3.78 3h1eA1 VAL 118 HB -0.01 0.16 0.04 -0.04 2.12 2.27 3h1eA1 VAL 118 HG13 0.01 -0.02 -0.12 -0.04 0.97 0.80 3h1eA1 VAL 118 HG23 0.00 0.10 0.02 -0.04 0.95 1.03 3h1eA1 VAL 119 H -0.01 0.17 -0.36 -0.55 8.24 7.49 3h1eA1 VAL 119 HA -0.00 0.11 0.57 -0.75 4.13 4.05 3h1eA1 VAL 119 HB -0.04 0.03 0.10 -0.04 2.12 2.17 3h1eA1 VAL 119 HG13 -0.02 -0.01 -0.16 -0.04 0.97 0.74 3h1eA1 VAL 119 HG23 -0.01 0.01 -0.02 -0.04 0.95 0.89 3h1eA1 LEU 120 H -0.00 0.57 0.02 -0.55 8.37 8.41 3h1eA1 LEU 120 HA 0.02 0.13 0.51 -0.75 4.35 4.25 3h1eA1 LEU 120 HB2 -0.04 0.10 -0.02 -0.04 1.64 1.63 3h1eA1 LEU 120 HB3 -0.10 0.00 -0.08 -0.04 1.64 1.43 3h1eA1 LEU 120 HG -0.11 -0.10 -0.17 -0.04 1.64 1.21 3h1eA1 LEU 120 HD13 -0.37 -0.03 -0.12 -0.04 0.93 0.37 3h1eA1 LEU 120 HD23 -0.18 0.01 -0.15 -0.04 0.89 0.53 3h1eA1 GLY 121 H 0.04 0.19 -0.10 -0.55 8.43 8.01 3h1eA1 GLY 121 HA2 0.04 0.07 0.40 -0.51 4.01 4.02 3h1eA1 GLY 121 HA3 0.05 0.01 0.55 -0.51 4.01 4.11 3h1eA1 THR 122 H 0.02 0.03 0.19 -0.55 8.28 7.97 3h1eA1 THR 122 HA 0.01 0.28 0.93 -0.75 4.39 4.86 3h1eA1 THR 122 HB -0.05 0.04 0.13 -0.04 4.32 4.39 3h1eA1 THR 122 HG23 0.01 -0.03 -0.02 -0.04 1.22 1.13 3h1eA1 ASN 123 H -0.25 0.46 0.20 -0.55 8.53 8.40 3h1eA1 ASN 123 HA -0.22 0.18 0.73 -0.75 4.76 4.70 3h1eA1 ASN 123 HB2 -1.34 0.08 -0.32 -0.04 2.88 1.26 3h1eA1 ASN 123 HB3 -1.09 0.04 -0.26 -0.04 2.79 1.44 3h1eA1 ASN 123 HD21 -0.12 -0.06 0.09 -0.04 7.03 6.89 3h1eA1 ASN 123 HD22 -0.38 0.16 0.11 -0.04 7.74 7.60